N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 353123
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(NC1c2c(cc(cc2)OC)CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-27-17-7-8-18-14(10-17)4-2-6-19(18)25-21(26)16-12-23-20(24-13-16)15-5-3-9-22-11-15/h3,5,7-13,19H,2,4,6H2,1H3,(H,25,26)
• InChIKey: CMDHEKCOVOFRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 摩尔折射率: 113.2092 cm^3
• 极化性: 39.424694 Å^3
• 极化表面积: 77.0 Å^2
• Acid pKa: 13.205877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.632068
• LogD (pH = 7.4): 2.640281
• Log P: 2.6403875

Provided by Chembridge

• 可自由旋转的化学键: 4
• Log P: 2.59
• LOG S: -4.04
• 极化表面积: 77.0 Å^2
• 质子受体: 5
• 质子供体: 1